ChemSpider 2D Image | 3-[(Hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dioctanoate | C25H49O19P3

3-[(Hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dioctanoate

  • Molecular FormulaC25H49O19P3
  • Average mass746.566 Da
  • Monoisotopic mass746.208069 Da
  • ChemSpider ID62784627

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-[(Hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-dioctanoat [German] [ACD/IUPAC Name]
3-[(Hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dioctanoate [ACD/IUPAC Name]
Dioctanoate de 3-[(hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
Octanoic acid, 1-[[[hydroxy[[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]methyl]-1,2-ethanediyl ester [ACD/Index Name]
188885-38-3 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 906.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.6±6.0 kJ/mol
Flash Point: 501.9±37.1 °C
Index of Refraction: 1.539
Molar Refractivity: 158.8±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: 3.81
ACD/LogD (pH 5.5): -3.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 507.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement